Ethyl 2-chloro-3-oxopropanoate

Introduction

CAS No. :	33142-21-1	MDL No. :	MFCD07369378
Formula :	C5H7ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWXKSCKBUSAOKS-UHFFFAOYSA-N
M.W :	150.56	Pubchem ID :	118030
Synonyms :		Chemical Name :	Ethyl 2-chloro-3-oxopropanoate

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.43
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	0.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	13.8 mg/ml ; 0.0915 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	6.98 mg/ml ; 0.0464 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	16.7 mg/ml ; 0.111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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